N-[2-(2-chlorophenoxy)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 568404
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: c1(C(C(=O)NCCOc2c(Cl)cccc2)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCOc1ccccc1Cl)N(C)C
• InChI: InChI=1S/C19H23ClN2O2/c1-14-7-6-8-15(13-14)18(22(2)3)19(23)21-11-12-24-17-10-5-4-9-16(17)20/h4-10,13,18H,11-12H2,1-3H3,(H,21,23)
• InChIKey: VINJLNPWBOMISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• 别名: N-[2-(2-chlorophenoxy)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.08

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.64992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.92625
• LogD (pH = 7.4): 3.501249
• Log P: 3.7828312
• 摩尔折射率: 97.5477 cm^3
• 极化性: 38.02492 Å^3
• 极化表面积: 41.57 Å^2